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YS11

Alexandria ALEX

Alex-ID: agm063783771 · Space group: P1 (#1)

Basic Information

Formula
YS11
Alex-ID
agm063783771
Elements
2
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
304.87
ų
Cell a
4.4212
Å
Cell b
4.3974
Å
Cell c
16.4259
Å
α angle
81.45
°
β angle
84.32
°
γ angle
75.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YS11
Y
1.00 · 8.3%
S
11.00 · 91.7%

Energy & Stability

Energy above hull
0.0298
eV/atom
Formation energy
-0.8726
eV/atom
Corrected total energy
-62.3364
eV
Raw total energy
-55.0384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
5.8348
Total magnetisation
0.0823
μB

Additional Information

Prototype ID

AB11_100_spg164

Decomposition

YS13 YS8

Computed at

2025-01-29 11:35:44

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm063783771).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm063783771
data_agm063783771
_cell_length_a     4.42117
_cell_length_b     4.39739
_cell_length_c     16.42588
_cell_angle_alpha  81.45425
_cell_angle_beta   84.32009
_cell_angle_gamma  75.32511
_cell_volume       304.86969
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Y1 Y 0.01848 0.70725 0.58045 1.00000
  S1 S 0.07286 0.23772 0.80810 1.00000
  S2 S 0.93728 0.86847 0.17955 1.00000
  S3 S 0.98258 0.34515 0.00687 1.00000
  S4 S 0.00177 0.89795 0.41361 1.00000
  S5 S 0.37830 0.66528 0.34577 1.00000
  S6 S 0.59227 0.30028 0.63388 1.00000
  S7 S 0.79434 0.17294 0.91519 1.00000
  S8 S 0.25804 0.98745 0.07674 1.00000
  S9 S 0.86474 0.67250 0.75257 1.00000
  S10 S 0.18731 0.50417 0.25280 1.00000
  S11 S 0.41203 0.14080 0.53447 1.00000
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